(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate

C20H22N2O8 — CID 166467519

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
SMILESCc1oc(=O)oc1COC(=O)OCOC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C20H22N2O8/c1-13-17(30-20(25)29-13)11-26-19(24)28-12-27-18(23)22-10-14(8-9-21(2)3)15-6-4-5-7-16(15)22/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyHJSSNJYWUSOTQX-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.90
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate (PubChem CID 166467519) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
PubChem CID166467519
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
SMILESCc1oc(=O)oc1COC(=O)OCOC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C20H22N2O8/c1-13-17(30-20(25)29-13)11-26-19(24)28-12-27-18(23)22-10-14(8-9-21(2)3)15-6-4-5-7-16(15)22/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyHJSSNJYWUSOTQX-UHFFFAOYSA-N
XLogP2.90
TPSA113.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-5-methyl-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 167307085
3-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]indole-1-carboxamide
CID 166467227
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467776
6-[[3-[2-(dimethylamino)ethyl]indole-1-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 166467624
oxane-4-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467234
(1-methylazetidine-3-carbonyl)oxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467441
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
CID 166467483
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
[1-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1-oxopropan-2-yl] carbamate
CID 175590036

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate (CID 166467519) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate is Cc1oc(=O)oc1COC(=O)OCOC(=O)n1cc(CCN(C)C)c2ccccc21.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
The InChIKey is HJSSNJYWUSOTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-13-17(30-20(25)29-13)11-26-19(24)28-12-27-18(23)22-10-14(8-9-21(2)3)15-6-4-5-7-16(15)22/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate is sourced from PubChem (CID 166467519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).